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DOE OSTI2020

Materials Data on MgPd2 by Materials Project

MgPd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mg–Pd bond distances ranging from 2.70–2.89 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Mg atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing MgPd12 cuboctahedra. There are a spread of Mg–Pd bond distances ranging from 2.80–2.83 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms. In the third Pd site, Pd is bonded to four equivalent Mg atoms to form a mixture of distorted edge and corner-sharing PdMg4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3Pd by Materials Project

Mg3Pd crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Mg–Pd bond lengths. In the fourth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pd atoms. There are one shorter (2.79 Å) and two longer (2.86 Å) Mg–Pd bond lengths. Pd is bonded in a 10-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd by Materials Project

MgPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.76 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing MgPd12 cuboctahedra. All Mg–Pd bond lengths are 2.81 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd5 by Materials Project

MgPd5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form a mixture of edge and corner-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.81 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Mg atoms. In the second Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form MgPd12 cuboctahedra that share corners with four equivalent MgPd12 cuboctahedra, corners with twenty-four PdMg4Pd8 cuboctahedra, edges with eight equivalent MgPd12 cuboctahedra, edges with eight equivalent PdMg4Pd4 cuboctahedra, faces with four equivalent MgPd12 cuboctahedra, and faces with six equivalent PdMg4Pd8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.84 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mg and eight equivalent Pd atoms to form distorted PdMg4Pd8 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with twenty PdMg4Pd8 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, faces with four equivalent PdMg4Pd8 cuboctahedra, and faces with six equivalent MgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Mg and four equivalent Pd atoms to form distorted PdMg4Pd4 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with sixteen PdMg4Pd8 cuboctahedra, edges with four equivalent MgPd12 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, and faces with six equivalent PdMg4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg2Pd by Materials Project

Mg2Pd crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Pd sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.75 Å) and two longer (2.77 Å) Mg–Pd bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3Pd by Materials Project

Mg3Pd is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Pd atoms. There are one shorter (2.72 Å) and three longer (3.07 Å) Mg–Pd bond lengths. Pd is bonded in a 5-coordinate geometry to eleven Mg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.68 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å. All Pd–Pd bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of corner, edge, and face-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–5.74 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgPd3 by Materials Project

MgPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing MgPd12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.83 Å) Mg–Pd bond lengths. Pd is bonded in a distorted see-saw-like geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗